4-[[2-[4-(difluoromethoxy)phenyl]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide

C22H27F2N3O3 — CID 55740403

IUPAC4-[[2-[4-(difluoromethoxy)phenyl]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide
SMILESCC(C)N(C)C(=O)c1ccc(CNC(=O)NCCc2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C22H27F2N3O3/c1-15(2)27(3)20(28)18-8-4-17(5-9-18)14-26-22(29)25-13-12-16-6-10-19(11-7-16)30-21(23)24/h4-11,15,21H,12-14H2,1-3H3,(H2,25,26,29)
InChIKeyMAWCSDMTNJZYGC-UHFFFAOYSA-N
MW419.47 g/mol
LogP3.81
Rot. Bonds9

About 4-[[2-[4-(difluoromethoxy)phenyl]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide

4-[[2-[4-(difluoromethoxy)phenyl]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide (PubChem CID 55740403) has the molecular formula C22H27F2N3O3 and a molecular weight of 419.47 g/mol. Its IUPAC name is 4-[[2-[4-(difluoromethoxy)phenyl]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[2-[4-(difluoromethoxy)phenyl]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide
PubChem CID55740403
Molecular FormulaC22H27F2N3O3
Molecular Weight419.47 g/mol
Exact Mass419.20
IUPAC Name4-[[2-[4-(difluoromethoxy)phenyl]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide
SMILESCC(C)N(C)C(=O)c1ccc(CNC(=O)NCCc2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C22H27F2N3O3/c1-15(2)27(3)20(28)18-8-4-17(5-9-18)14-26-22(29)25-13-12-16-6-10-19(11-7-16)30-21(23)24/h4-11,15,21H,12-14H2,1-3H3,(H2,25,26,29)
InChIKeyMAWCSDMTNJZYGC-UHFFFAOYSA-N
XLogP3.81
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(4-chlorophenoxy)ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 55740134
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 35210031
1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[(2-propan-2-yloxyphenyl)methyl]urea
CID 55912713
(2S)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-methylbutanamide
CID 94018114
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-4-methylbenzamide
CID 7997620
2-amino-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-4-methylpentanamide
CID 61260815
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-methyl-3-(methylamino)propanamide
CID 79202218
N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 51072984
N-[2-(4-chlorophenyl)ethyl]-4-(difluoromethoxy)benzamide
CID 27646459
5-amino-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpentanamide
CID 104684782
2-[(4-fluorophenyl)methylcarbamoylamino]-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 33158981
(2S,3S)-2-amino-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-methylpentanamide
CID 61259364

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(difluoromethoxy)phenyl]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[2-[4-(difluoromethoxy)phenyl]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide (CID 55740403) is 4-[[2-[4-(difluoromethoxy)phenyl]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[2-[4-(difluoromethoxy)phenyl]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[2-[4-(difluoromethoxy)phenyl]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide is CC(C)N(C)C(=O)c1ccc(CNC(=O)NCCc2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 4-[[2-[4-(difluoromethoxy)phenyl]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide?
The InChIKey is MAWCSDMTNJZYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O3/c1-15(2)27(3)20(28)18-8-4-17(5-9-18)14-26-22(29)25-13-12-16-6-10-19(11-7-16)30-21(23)24/h4-11,15,21H,12-14H2,1-3H3,(H2,25,26,29).
What are the key properties of 4-[[2-[4-(difluoromethoxy)phenyl]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide?
4-[[2-[4-(difluoromethoxy)phenyl]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide has a molecular weight of 419.47 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(difluoromethoxy)phenyl]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 55740403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).